On the ultrafast charge migration dynamics in isolated ionized halogen, chalcogen, pnicogen, and tetrel bonded clusters

Chandra, Sankhabrata and Rana, Bhaskar and Periyasamy, Ganga and Bhattacharya, Atanu (2016) On the ultrafast charge migration dynamics in isolated ionized halogen, chalcogen, pnicogen, and tetrel bonded clusters. In: CHEMICAL PHYSICS, 472 . pp. 61-71.

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Abstract

Here we demonstrate, compare and contrast relaxation-and correlation-driven charge migration dynamics in halogen, chalcogen, pnicogen and tetrel bonded clusters, following their vertical ionization. For this work, we have selected different isolated A-X:NH3 clusters, where A represents F, Cl, CN and NH2 substituents and X features Cl, SH, PH2 and SiH3 to exhibit specific noncovalent bonding interaction. The charge migration dynamics in these clusters is studied using the density functional theory (DFT) with the wB97XD functional and the 6-31+G(d,p) basis set. Approximately 400-600 attosecond time scale is predicted for charge migration in (1: 1) AX:NH3 complexes. Effects of basis set and intermolecular distance on the ultrafast charge migration dynamics through the halogen, chalcogen, pnicogen, and tetrel bonded clusters are also discussed. This is the first report on pure relaxation- and correlation-driven charge migration dynamics in chalcogen, pnicogen and tetrel bonded clusters. (C) 2016 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Publication:	CHEMICAL PHYSICS
Publisher:	ELSEVIER SCIENCE BV
Additional Information:	Copy right for this article belongs to the ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Keywords:	Attosecond; Non-covalent bond; Charge migration; Ionization
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	22 Jun 2016 05:19
Last Modified:	22 Jun 2016 05:19
URI:	http://eprints.iisc.ac.in/id/eprint/54035

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